4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

C10H9F3N4S — CID 63744609

IUPAC4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1cc(-n2[nH]c(C(F)(F)F)c(C)c2=S)ncn1
InChIInChI=1S/C10H9F3N4S/c1-5-3-7(15-4-14-5)17-9(18)6(2)8(16-17)10(11,12)13/h3-4,16H,1-2H3
InChIKeyVPNRIPYOEJCREJ-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.96
Rot. Bonds1

About 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 63744609) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID63744609
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1cc(-n2[nH]c(C(F)(F)F)c(C)c2=S)ncn1
InChIInChI=1S/C10H9F3N4S/c1-5-3-7(15-4-14-5)17-9(18)6(2)8(16-17)10(11,12)13/h3-4,16H,1-2H3
InChIKeyVPNRIPYOEJCREJ-UHFFFAOYSA-N
XLogP2.96
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 63744609) is 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is Cc1cc(-n2[nH]c(C(F)(F)F)c(C)c2=S)ncn1.
What is the InChIKey of 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is VPNRIPYOEJCREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c1-5-3-7(15-4-14-5)17-9(18)6(2)8(16-17)10(11,12)13/h3-4,16H,1-2H3.
What are the key properties of 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 274.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 63744609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).